Showing Compound p-Hydroxymandelic acid (FDB022267)

Record Information

Version

1.0

Creation date

2011-09-21 00:11:15 UTC

Update date

2015-10-09 22:33:36 UTC

Primary ID

FDB022267

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

p-Hydroxymandelic acid

Description

p-Hydroxymandelic acid, also known as 4-hydroxymandelate or 4-hydroxyphenylglycolate, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. p-Hydroxymandelic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make p-hydroxymandelic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on p-Hydroxymandelic acid.

CAS Number

1198-84-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Search:

Synonym	Source
(+/-)-alpha,4-dihydroxy-benzeneacetate	HMDB
(+/-)-alpha,4-dihydroxy-Benzeneacetate	hmdb
(+/-)-alpha,4-dihydroxy-benzeneacetic acid	HMDB
(+/-)-alpha,4-dihydroxy-Benzeneacetic acid	hmdb
(R)-4-Hydroxymandelate	HMDB
(RS)-p-Hydroxymandelate	HMDB
(RS)-p-Hydroxymandelic acid	HMDB
(S)-4-Hydroxymandelate	HMDB
2-(4-Hydroxyphenyl)-2-hydroxyacetate	HMDB
2-(4-Hydroxyphenyl)-2-hydroxyacetic acid	HMDB

Showing 1 to 10 of 57 entries

Predicted Properties

Property	Value	Source
Water Solubility	7.69 g/L	ALOGPS
logP	0.86	ALOGPS
logP	0.59	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.68 m³·mol⁻¹	ChemAxon
Polarizability	15.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H8O4

IUPAC name

2-hydroxy-2-(4-hydroxyphenyl)acetic acid

InChI Identifier

InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)

InChI Key

YHXHKYRQLYQUIH-UHFFFAOYSA-N

Isomeric SMILES

OC(C(O)=O)C1=CC=C(O)C=C1

Average Molecular Weight

168.1467

Monoisotopic Molecular Weight

168.042258744

Classification

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:16388 )
2-hydroxy carboxylic acid (CHEBI:16388 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Subcellular:

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	p-Hydroxymandelic acid, non-derivatized, GC-MS Spectrum	splash10-014i-1970000000-156d51ef8c0ad0f76d64	Spectrum
GC-MS	p-Hydroxymandelic acid, non-derivatized, GC-MS Spectrum	splash10-014i-1970000000-156d51ef8c0ad0f76d64	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-8900000000-b062f43216386832dded	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-1091000000-70622b0e5331b2fe290f	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	p-Hydroxymandelic acid, TBDMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-34b31ac9e80ec28f0bbc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-4900000000-776e3b6ee256d0fe5cb4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4900000000-9dd6f152de533ac938a2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-415c5d4c2ea88934e2c4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-0900000000-9c790106a25e9dd43e94	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-73afdd4e3b6cbc4726e9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-48da404afde1f15d2691	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0v4i-0900000000-da456e31e91f9a9b7c34	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-bb2667f5c8ef34847d41	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fv-9600000000-c7c25ea1fa9244b02d82	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0900000000-0853088e78547b002394	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r7-4900000000-4fd0952fc81ec79b040f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-6c7af63bb32592f280fa	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0v4i-0900000000-bc65c2527a8df7d8147a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pba-4900000000-9f3e7769f03e19541e95	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-3bd2d0f928f8e1b0e0b4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-a948bbe144908fb34a34	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-5900000000-a99429838637eb5a45ad	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-a202d17e840c1184fce5	2021-09-24	View Spectrum